5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide

C22H24ClFN2O3S2 — CID 55873146

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(CC1CCCO1)C1CCSC1
InChIInChI=1S/C22H24ClFN2O3S2/c1-13-9-19(25-21(27)17-5-4-14(24)10-18(17)23)31-20(13)22(28)26(15-6-8-30-12-15)11-16-3-2-7-29-16/h4-5,9-10,15-16H,2-3,6-8,11-12H2,1H3,(H,25,27)
InChIKeyBTFYWQWHXIXZAV-UHFFFAOYSA-N
MW483.03 g/mol
LogP5.23
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide (PubChem CID 55873146) has the molecular formula C22H24ClFN2O3S2 and a molecular weight of 483.03 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide
PubChem CID55873146
Molecular FormulaC22H24ClFN2O3S2
Molecular Weight483.03 g/mol
Exact Mass482.09
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(CC1CCCO1)C1CCSC1
InChIInChI=1S/C22H24ClFN2O3S2/c1-13-9-19(25-21(27)17-5-4-14(24)10-18(17)23)31-20(13)22(28)26(15-6-8-30-12-15)11-16-3-2-7-29-16/h4-5,9-10,15-16H,2-3,6-8,11-12H2,1H3,(H,25,27)
InChIKeyBTFYWQWHXIXZAV-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 55728531
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]thiophene-3-carboxamide
CID 97008483
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 97067533
5-chloro-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyridine-3-carboxamide
CID 97313157
5-chloro-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625955
5-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-2-carboxamide
CID 97078581
5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-3-carboxamide
CID 96562097
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119426407
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55875363

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide (CID 55873146) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(CC1CCCO1)C1CCSC1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide?
The InChIKey is BTFYWQWHXIXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3S2/c1-13-9-19(25-21(27)17-5-4-14(24)10-18(17)23)31-20(13)22(28)26(15-6-8-30-12-15)11-16-3-2-7-29-16/h4-5,9-10,15-16H,2-3,6-8,11-12H2,1H3,(H,25,27).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide has a molecular weight of 483.03 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55873146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).